ethyl 6-[4-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]piperidin-1-yl]-4-morpholin-4-ylpyridine-3-carboxylate

C29H32FN5O4 — CID 67267927

IUPACethyl 6-[4-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]piperidin-1-yl]-4-morpholin-4-ylpyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(N2CCC(NC(=O)c3ccc(-c4cccc(F)c4)nc3)CC2)cc1N1CCOCC1
InChIInChI=1S/C29H32FN5O4/c1-2-39-29(37)24-19-32-27(17-26(24)34-12-14-38-15-13-34)35-10-8-23(9-11-35)33-28(36)21-6-7-25(31-18-21)20-4-3-5-22(30)16-20/h3-7,16-19,23H,2,8-15H2,1H3,(H,33,36)
InChIKeyOSAMAAPDUCTDLX-UHFFFAOYSA-N
MW533.60 g/mol
LogP3.69
Rot. Bonds7

About ethyl 6-[4-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]piperidin-1-yl]-4-morpholin-4-ylpyridine-3-carboxylate

ethyl 6-[4-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]piperidin-1-yl]-4-morpholin-4-ylpyridine-3-carboxylate (PubChem CID 67267927) has the molecular formula C29H32FN5O4 and a molecular weight of 533.60 g/mol. Its IUPAC name is ethyl 6-[4-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]piperidin-1-yl]-4-morpholin-4-ylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]piperidin-1-yl]-4-morpholin-4-ylpyridine-3-carboxylate
PubChem CID67267927
Molecular FormulaC29H32FN5O4
Molecular Weight533.60 g/mol
Exact Mass533.24
IUPAC Nameethyl 6-[4-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]piperidin-1-yl]-4-morpholin-4-ylpyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(N2CCC(NC(=O)c3ccc(-c4cccc(F)c4)nc3)CC2)cc1N1CCOCC1
InChIInChI=1S/C29H32FN5O4/c1-2-39-29(37)24-19-32-27(17-26(24)34-12-14-38-15-13-34)35-10-8-23(9-11-35)33-28(36)21-6-7-25(31-18-21)20-4-3-5-22(30)16-20/h3-7,16-19,23H,2,8-15H2,1H3,(H,33,36)
InChIKeyOSAMAAPDUCTDLX-UHFFFAOYSA-N
XLogP3.69
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.60
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]piperidin-1-yl]-4-morpholin-4-ylpyridine-3-carboxylate?
The IUPAC name of ethyl 6-[4-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]piperidin-1-yl]-4-morpholin-4-ylpyridine-3-carboxylate (CID 67267927) is ethyl 6-[4-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]piperidin-1-yl]-4-morpholin-4-ylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[4-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]piperidin-1-yl]-4-morpholin-4-ylpyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[4-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]piperidin-1-yl]-4-morpholin-4-ylpyridine-3-carboxylate is CCOC(=O)c1cnc(N2CCC(NC(=O)c3ccc(-c4cccc(F)c4)nc3)CC2)cc1N1CCOCC1.
What is the InChIKey of ethyl 6-[4-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]piperidin-1-yl]-4-morpholin-4-ylpyridine-3-carboxylate?
The InChIKey is OSAMAAPDUCTDLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN5O4/c1-2-39-29(37)24-19-32-27(17-26(24)34-12-14-38-15-13-34)35-10-8-23(9-11-35)33-28(36)21-6-7-25(31-18-21)20-4-3-5-22(30)16-20/h3-7,16-19,23H,2,8-15H2,1H3,(H,33,36).
What are the key properties of ethyl 6-[4-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]piperidin-1-yl]-4-morpholin-4-ylpyridine-3-carboxylate?
ethyl 6-[4-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]piperidin-1-yl]-4-morpholin-4-ylpyridine-3-carboxylate has a molecular weight of 533.60 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]piperidin-1-yl]-4-morpholin-4-ylpyridine-3-carboxylate is sourced from PubChem (CID 67267927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).